(3R)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol

• ChemBase编号: 584178
• 分子式: C14H14F3N3O2
• 平均质量: 313.2750696
• 单一同位素质量: 313.10381136
• SMILES: n1c(noc1CN1C[C@@H](CC1)O)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O[C@@H]1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O2/c15-14(16,17)10-3-1-9(2-4-10)13-18-12(22-19-13)8-20-6-5-11(21)7-20/h1-4,11,21H,5-8H2/t11-/m1/s1
• InChIKey: DAFNTWQWFJFNLL-LLVKDONJSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol
• IUPAC传统名: (3R)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)pyrrolidin-3-ol
• 别名: (3R)-1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.846469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7643558
• LogD (pH = 7.4): 2.209577
• Log P: 2.3939617
• 摩尔折射率: 84.7875 cm^3
• 极化性: 27.510504 Å^3
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.79
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 3